8FP5
 
 | | CDK2 liganded with ATP and Mg2+ | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, Cyclin-dependent kinase 2, ... | | Authors: | Schonbrunn, E, Sun, L. | | Deposit date: | 2023-01-04 | | Release date: | 2023-05-31 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Development of allosteric and selective CDK2 inhibitors for contraception with negative cooperativity to cyclin binding.
Nat Commun, 14, 2023
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8FP0
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1FO8
 | | CRYSTAL STRUCTURE OF N-ACETYLGLUCOSAMINYLTRANSFERASE I | | Descriptor: | ALPHA-1,3-MANNOSYL-GLYCOPROTEIN BETA-1,2-N-ACETYLGLUCOSAMINYLTRANSFERASE, METHYL MERCURY ION | | Authors: | Unligil, U.M, Zhou, S, Yuwaraj, S, Sarkar, M, Schachter, H, Rini, J.M. | | Deposit date: | 2000-08-26 | | Release date: | 2001-04-25 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | X-ray crystal structure of rabbit N-acetylglucosaminyltransferase I: catalytic mechanism and a new protein superfamily.
EMBO J., 19, 2000
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8DHL
 | | Tannerella forsythia beta-glucuronidase (L2) | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Glycosyl hydrolase family 2, ... | | Authors: | Lietzan, A.D, Redinbo, M.R. | | Deposit date: | 2022-06-27 | | Release date: | 2023-05-17 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Microbial beta-glucuronidases drive human periodontal disease etiology.
Sci Adv, 9, 2023
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8DHE
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8DHW
 | | Treponema lecithinolyticum beta-glucuronidase in complex with a UNC4917-glucuronide conjugate | | Descriptor: | 4-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-2,7-bis(methylamino)pyrido[3',2':4,5]thieno[3,2-d]pyrimidine, Glycosyl hydrolase family 2, TIM barrel domain protein, ... | | Authors: | Lietzan, A.D, Redinbo, M.R. | | Deposit date: | 2022-06-28 | | Release date: | 2023-05-17 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Microbial beta-glucuronidases drive human periodontal disease etiology.
Sci Adv, 9, 2023
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9G0Y
 | | Human KRas4A (GDP) in complex with compound 11 | | Descriptor: | 1,2-ETHANEDIOL, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Schuettelkopf, A.W. | | Deposit date: | 2024-07-09 | | Release date: | 2025-04-16 | | Last modified: | 2025-05-21 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Reversible Small Molecule Multivariant Ras Inhibitors Display Tunable Affinity for the Active and Inactive Forms of Ras.
J.Med.Chem., 68, 2025
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8WCG
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7BXV
 | | 11A1 antibody-peptide complex | | Descriptor: | 1,2-ETHANEDIOL, Fab of the 11A1 antibody H chain, Fab of the 11A1 antibody L chain, ... | | Authors: | Irie, K, Irie, Y, Kita, A, Miki, K. | | Deposit date: | 2020-04-21 | | Release date: | 2021-04-21 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | APOE epsilon 4 allele advances the age-dependent decline of amyloid beta clearance in the human cortex.
Biorxiv, 2022
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7BO8
 | | A hexameric de novo coiled-coil assembly: CC-Type2-(VaYd)4-Y3F-W19(BrPhe)-Y24F. | | Descriptor: | 1,2-ETHANEDIOL, CC-Type2-(VaYd)4-Y3F-W19(BrPhe)-Y24F, OXAMIC ACID | | Authors: | Rhys, G.G, Brady, R.L, Woolfson, D.N. | | Deposit date: | 2021-01-24 | | Release date: | 2021-05-19 | | Last modified: | 2025-04-09 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | How Coiled-Coil Assemblies Accommodate Multiple Aromatic Residues.
Biomacromolecules, 22, 2021
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8B45
 | | Structure of CC-Tri with Aib@b,c: CC-Tri-(UbUc)4 | | Descriptor: | 1,2-ETHANEDIOL, CC-Tri-(UbUc)4, SODIUM ION, ... | | Authors: | Kumar, P, Martin, F.J.O, Dawson, W.M, Zieleniewski, F, Woolfson, D.N. | | Deposit date: | 2022-09-19 | | Release date: | 2023-09-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure of CC-Tri with Aib@b,c: CC-Tri-(UbUc)4
To Be Published
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7OK6
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6ZV9
 | | Terbium(III)-bound de novo TIM barrel-ferredoxin fold fusion dimer with 4-glutamate binding site and tryptophan antenna (TFD-EE N6W) | | Descriptor: | 1,2-ETHANEDIOL, TERBIUM(III) ION, TFD-EE | | Authors: | Caldwell, S, Haydon, I, Piperidou, N, Huang, P, Hilvert, D, Baker, D, Zeymer, C. | | Deposit date: | 2020-07-24 | | Release date: | 2020-11-25 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Tight and specific lanthanide binding in a de novo TIM barrel with a large internal cavity designed by symmetric domain fusion.
Proc.Natl.Acad.Sci.USA, 117, 2020
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8G0A
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7RWF
 | | Crystal structure of CDK2 in complex with TW8672 | | Descriptor: | 1,2-ETHANEDIOL, 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid, Cyclin-dependent kinase 2 | | Authors: | Sun, L, Schonbrunn, E. | | Deposit date: | 2021-08-19 | | Release date: | 2022-08-24 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Development of allosteric and selective CDK2 inhibitors for contraception with negative cooperativity to cyclin binding.
Nat Commun, 14, 2023
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8FEY
 | | Solution structure of Pmu1a | | Descriptor: | Pmu1a toxin | | Authors: | Daly, N.L, Wilson, D.T. | | Deposit date: | 2022-12-07 | | Release date: | 2023-03-29 | | Last modified: | 2024-11-06 | | Method: | SOLUTION NMR | | Cite: | Pmu1a, a novel spider toxin with dual inhibitory activity at pain targets hNa V 1.7 and hCa V 3 voltage-gated channels.
Febs J., 290, 2023
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8ZWJ
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7RXO
 | | Crystal structure of CDK2 liganded with compound WN333 | | Descriptor: | 1,2-ETHANEDIOL, 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(methoxycarbonyl)benzoic acid, Cyclin-dependent kinase 2 | | Authors: | Sun, L, Schonbrunn, E. | | Deposit date: | 2021-08-23 | | Release date: | 2022-08-31 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice.
J.Med.Chem., 66, 2023
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6WTO
 | | Human JAK2 JH1 domain in complex with Baricitinib | | Descriptor: | 1,2-ETHANEDIOL, Baricitinib, Tyrosine-protein kinase JAK2 | | Authors: | Yu, S, Nithianantham, S, Fischer, M. | | Deposit date: | 2020-05-03 | | Release date: | 2021-05-05 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Degradation of Janus kinases in CRLF2-rearranged acute lymphoblastic leukemia.
Blood, 138, 2021
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8ER5
 | | Crystal Structure of NlpC/P60 domain from Clostridium innocuum NlpC/P60 domain-containing protein CI_01448. | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, NlpC/P60 domain-containing protein, ... | | Authors: | Minasov, G, Shuvalova, L, Dubrovska, I, Wiersum, G, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2022-10-11 | | Release date: | 2023-10-18 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Crystal Structure of NlpC/P60 domain from Clostridium innocuum NlpC/P60 domain-containing protein CI_01448.
To Be Published
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8WUG
 | | The Crystal Structure of JMJD2D from Biortus. | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Lysine-specific demethylase 4D, ... | | Authors: | Wang, F, Cheng, W, Yuan, Z, Lin, D, Guo, S. | | Deposit date: | 2023-10-20 | | Release date: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The Crystal Structure of JMJD2D from Biortus.
To Be Published
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6WKJ
 | | Crystal structure of pentalenene synthase mutant F76H complexed with 12,13-difluorofarnesyl diphosphate | | Descriptor: | (2E,6E)-12-fluoro-11-(fluoromethyl)-3,7-dimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate, Pentalenene synthase | | Authors: | Prem Kumar, R, Matos, J.O, Oprian, D.D. | | Deposit date: | 2020-04-16 | | Release date: | 2020-08-26 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Mechanism Underlying Anti-Markovnikov Addition in the Reaction of Pentalenene Synthase.
Biochemistry, 59, 2020
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8ZX0
 | | Crystal Structure of CntL in complex with a dual-site inhibitor | | Descriptor: | (2S)-2-[2-[[(2S,3S,4R,5R)-5-(6-azanyl-2-chloranyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]ethylamino]-3-(1H-imidazol-4-yl)propanoic acid, 1,2-ETHANEDIOL, CALCIUM ION, ... | | Authors: | Luo, Z, Zhou, H. | | Deposit date: | 2024-06-13 | | Release date: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.091 Å) | | Cite: | Structure-guided inhibitor design targeting CntL provides the first chemical validation of the staphylopine metallophore system in bacterial metal acquisition.
Eur.J.Med.Chem., 280, 2024
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8X2P
 | | The Crystal Structure of LCK from Biortus. | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, TETRAETHYLENE GLYCOL, ... | | Authors: | Wang, F, Cheng, W, Lv, Z, Meng, Q, Lu, Y. | | Deposit date: | 2023-11-10 | | Release date: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | The Crystal Structure of LCK from Biortus.
To Be Published
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8X2Q
 | | The Crystal Structure of APC from Biortus. | | Descriptor: | 1,2-ETHANEDIOL, Adenomatous polyposis coli protein | | Authors: | Wang, F, Cheng, W, Lv, Z, Ju, C, Bao, C. | | Deposit date: | 2023-11-10 | | Release date: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The Crystal Structure of APC from Biortus.
To Be Published
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